2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide

C17H19ClN2O3S2 — CID 46662404

IUPAC2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C17H19ClN2O3S2/c1-19-25(22,23)11-13-5-3-12(4-6-13)10-20-17(21)15-9-14(24-2)7-8-16(15)18/h3-9,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyNEUAMNPWUGVESB-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.04
Rot. Bonds7

About 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide

2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide (PubChem CID 46662404) has the molecular formula C17H19ClN2O3S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide
PubChem CID46662404
Molecular FormulaC17H19ClN2O3S2
Molecular Weight398.94 g/mol
Exact Mass398.05
IUPAC Name2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C17H19ClN2O3S2/c1-19-25(22,23)11-13-5-3-12(4-6-13)10-20-17(21)15-9-14(24-2)7-8-16(15)18/h3-9,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyNEUAMNPWUGVESB-UHFFFAOYSA-N
XLogP3.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
CID 63311148
5-bromo-2-fluoro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 34558079
2,4-dimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122928
2-chloro-5-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 2995885
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
3-fluoro-4-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 33118512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide (CID 46662404) is 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide is CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(SC)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
The InChIKey is NEUAMNPWUGVESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S2/c1-19-25(22,23)11-13-5-3-12(4-6-13)10-20-17(21)15-9-14(24-2)7-8-16(15)18/h3-9,19H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide?
2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide has a molecular weight of 398.94 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 46662404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).